N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide

C18H18F3N3O2S — CID 16730997

IUPACN-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N
InChIInChI=1S/C18H18F3N3O2S/c1-27(25,26)23-11-12-7-8-15-13(9-12)10-17(18(19,20)21,24-16(15)22)14-5-3-2-4-6-14/h2-9,23H,10-11H2,1H3,(H2,22,24)
InChIKeyFLBSURCLVSYHSW-UHFFFAOYSA-N
MW397.42 g/mol
LogP2.45
Rot. Bonds4

About N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide

N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide (PubChem CID 16730997) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide
PubChem CID16730997
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC NameN-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N
InChIInChI=1S/C18H18F3N3O2S/c1-27(25,26)23-11-12-7-8-15-13(9-12)10-17(18(19,20)21,24-16(15)22)14-5-3-2-4-6-14/h2-9,23H,10-11H2,1H3,(H2,22,24)
InChIKeyFLBSURCLVSYHSW-UHFFFAOYSA-N
XLogP2.45
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide (CID 16730997) is N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N.
What is the InChIKey of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide?
The InChIKey is FLBSURCLVSYHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c1-27(25,26)23-11-12-7-8-15-13(9-12)10-17(18(19,20)21,24-16(15)22)14-5-3-2-4-6-14/h2-9,23H,10-11H2,1H3,(H2,22,24).
What are the key properties of N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide?
N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide has a molecular weight of 397.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide is sourced from PubChem (CID 16730997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).